2,2-dimethyl-5-[(2-methyl-4-nitro-5-piperazin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione

C18H22N4O6 — CID 168539386

IUPAC2,2-dimethyl-5-[(2-methyl-4-nitro-5-piperazin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1cc([N+](=O)[O-])c(N2CCNCC2)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H22N4O6/c1-11-8-15(22(25)26)14(21-6-4-19-5-7-21)9-13(11)20-10-12-16(23)27-18(2,3)28-17(12)24/h8-10,19-20H,4-7H2,1-3H3
InChIKeyJTINWLTZWKFLLC-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.44
Rot. Bonds4

About 2,2-dimethyl-5-[(2-methyl-4-nitro-5-piperazin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(2-methyl-4-nitro-5-piperazin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168539386) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2-methyl-4-nitro-5-piperazin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2-methyl-4-nitro-5-piperazin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
PubChem CID168539386
Molecular FormulaC18H22N4O6
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC Name2,2-dimethyl-5-[(2-methyl-4-nitro-5-piperazin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1cc([N+](=O)[O-])c(N2CCNCC2)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H22N4O6/c1-11-8-15(22(25)26)14(21-6-4-19-5-7-21)9-13(11)20-10-12-16(23)27-18(2,3)28-17(12)24/h8-10,19-20H,4-7H2,1-3H3
InChIKeyJTINWLTZWKFLLC-UHFFFAOYSA-N
XLogP1.44
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-(furan-2-yl)-4-methyl-2-nitrophenyl]piperazine
CID 168527152
1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
CID 11713183
5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54504748
1,3-diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one
CID 2957371
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid
CID 168540505
5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538191
5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10948148
N-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide
CID 540733
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-nitrobenzamide
CID 168539902
1-(2,5-dimethyl-3-nitrophenyl)piperazine
CID 4738795
1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane
CID 2929455
3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 2907617

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(2-methyl-4-nitro-5-piperazin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(2-methyl-4-nitro-5-piperazin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione (CID 168539386) is 2,2-dimethyl-5-[(2-methyl-4-nitro-5-piperazin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(2-methyl-4-nitro-5-piperazin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(2-methyl-4-nitro-5-piperazin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione is Cc1cc([N+](=O)[O-])c(N2CCNCC2)cc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-[(2-methyl-4-nitro-5-piperazin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is JTINWLTZWKFLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-11-8-15(22(25)26)14(21-6-4-19-5-7-21)9-13(11)20-10-12-16(23)27-18(2,3)28-17(12)24/h8-10,19-20H,4-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[(2-methyl-4-nitro-5-piperazin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(2-methyl-4-nitro-5-piperazin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 390.40 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(2-methyl-4-nitro-5-piperazin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).